151 citations · 539 across the 20 of their papers we have counts for
20 papers
Ferroelasticity in Two-Dimensional Hybrid RuddlesdenPopper Perovskites Mediated by Cross-Plane Intermolecular Coupling and Metastable Funnel-Like Phases
Devesh R. Kripalani, Qiye Guan, Hejin Yan +2
Ferroelasticity describes a phenomenon in which a material exhibits two or more equally stable orientation variants and can be switched from one form to another under an applied st…
High-throughput screening of heterogeneous transition metal dual-atom catalysts by synergistic effect for nitrate reduction to ammonia
Zheng Shu, Hongfei Chen, Xing Liu +3
Nitrate reduction to ammonia has attracted much attention for nitrate (NO3-) removal and ammonia (NH3) production. Identifying promising catalyst for active nitrate electroreductio…
Thickness-dependent catalytic activity of hydrogen evolution based on single atomic catalyst of Pt above MXene
Zheng Shu, Yongqing Cai
Hydrogen as the cleanest energy carrier is a promising alternative renewable resource to fossil fuels. There is an ever-increasing interest in exploring efficient and cost-effectiv…
Abnormal behavior of preferred formation of cationic vacancy from the interior in γ-GeSe monolayer with the stereo-chemical antibonding lone-pair state
Changmeng Huan, Yongqing Cai, Devesh R. Kripalani +2
Two-dimensional (2D) materials tend to have the preferably formation of vacancies at the outer surface. Here, contrary to the normal notion, we reveal a type of vacancy that thermo…
High-performance Thermoelectric Monolayer γ-GeSe and its Group-IV Monochalcogenide Isostructural Family
Zheng Shu, Bowen Wang, Xiangyue Cui +4
Recently synthesized novel phase of germanium selenide (γ-GeSe) adopts a hexagonal lattice and a surprisingly high conductivity than graphite. This triggers great interests in expl…
Phononic transport in 1T prime-MoTe2: anisotropic structure with an isotropic lattice thermal conductivity
Xiangyue Cui, Xuefei Yan, Bowen Wang +1
Molybdenum ditelluride (MoTe2) is an unique transition metal dichalcogenide owing to its energetically comparable 1H and 1T prime phases. This implies a high chance of coexistence…
Promoted Electronic Coupling of Acoustic Phonon Modes in Doped Semimetallic MoTe2
Xiangyue Cui, Hejin Yan, Xuefei Yan +2
As a prototype of the Weyl superconductor, layered molybdenum telluride (MoTe2) encompasses two semimetallic phases (1T_prime and Td) which differentiate from each other via a slig…
Atomically-precise Vacancy-assembled Quantum Antidots
Hanyan Fang, Harshitra Mahalingam, Xinzhe Li +16
Patterning antidots ("voids") into well-defined antidot lattices creates an intriguing class of artificial structures for the periodic modulation of 2D electron systems, leading to…
Versatile van der Waals Heterostructures of Gamma-GeSe with h-BN/Graphene/MoS2
Changmeng Huan, Pu Wang, Bingtao Liu +3
Recent discovery of a novel hexagonal phase of GeSe (Gamma-GeSe) has triggered great interests in nanoelectronics applications owing to its electrical conductivity of bulk phase ev…
First-principles Study of Phonon Lifetime and Low Lattice Thermal Conductivity of Monolayer γ-GeSe: A Comparative Study
Bowen Wang, Xuefei Yan, Xiangyue Cui +1
Germanium selenide (GeSe) is a unique two-dimensional (2D) material showing various polymorphs stable at ambient condition. Recently, a new phase with a layered hexagonal lattice (…
Highly Modulated Dual Semimetal and Semiconducting Gamma-GeSe with Strain Engineering
Changmeng Huan, Pu Wang, Binghan He +2
Layered hexagonal Gamma--GeSe, a new polymorph of GeSe synthesized recently, shows strikingly high electronic conductivity in its bulk form (even higher than graphite) while semico…
Phonon anharmonicity and thermal conductivity of two-dimensional van der Waals materials: A review
Xuefei Yan, Bowen Wang, Yulong Hai +3
Two-dimensional (2D) van der Waals (vdW) materials have extraordinary thermal properties due to the effect of quantum confinement, making them promising for thermoelectric energy c…
Strongly Modulated Exfoliation and Functionalization of MXene with Rational Designed Groups in Polymer: A Theoretical Study
Qiye Guan, Hejin Yan, Yongqing Cai
As emerging atomically ultrathin metal compounds, MXenes show great promise for catalysts and nanoelectronics applications due to the abundant surface terminations and high metalli…
Efficient Passivation of Surface Defects by Lewis Base in Lead-free Tin-based Perovskite Solar Cells
Hejin Yan, Bowen Wang, Xuefei Yan +5
Lead-free tin-based perovskites are highly appealing for the next generation of solar cells due to their intriguing optoelectronic properties. However, the tendency of Sn2+ oxidati…
Fast Intercalation of Lithium in Semi-Metallic γ-GeSe Nanosheet: A New Group-IV Monochalcogenide for Lithium-Ion Battery Application
Zheng Shu, Xiangyue Cui, Bowen Wang +2
Existence of van der Waals gaps renders two-dimensional (2D) materials ideal passages of lithium for being used as anode materials. However, the requirement of good conductivity si…
Strong Reduction of Thermal Conductivity of WSe2 with Introduction of Atomic Defects
Bowen Wang, Xuefei Yan, Hejin Yan +1
The thermal conductivities of pristine and defective tungsten diselenide (WSe2) are investigated by using equilibrium molecular dynamics method. The thermal conductivity of WSe2 in…
Size and Stoichiometric Dependence of Thermal Conductivities of InxGa1-xN: A Molecular Dynamics Study
Bowen Wang, Xuefei Yan, Hejin Yan +1
The thermal conductivities k of wurtzite InxGa1-xN are investigated using equilibrium molecular dynamics (MD) method. The k of InxGa1-xN rapidly declines from InN (k_InN = 141 W/mK…
Mutual modulation via charge transfer and unpaired electrons of catalyt-ic site for superior intrinsic activity of N2 reduction: from high-throughput computations assisted with machine learning perspective
Zheng Shu, Hejin Yan, Hongfei Chen +1
Electrocatalysts of nitrogen reduction reaction (NRR) have attracted ever-growing attention due to its application for renewable energy alternative to fossil fuels. However, activa…
Effects of Defect on Work Function and Energy Alignment of PbI2: Implications for Solar Cell Applications
Hongfei Chen, Hejin Yan, Yongqing Cai
Two-dimensional (2D) layered lead iodide (PbI2) is an important precursor and common residual species during the synthesis of lead-halide perovskites. There currently exist some de…
Activation of Phosphorene-like Two-dimensional GeSe for Efficient Electrocatalytic Nitrogen Reduction via States Filtering of Ru
Zheng Shu, Yongqing Cai
Nitrogen reduction reaction (NRR) which converts nitrogen (N2) to ammonia (NH3) normally requires harsh conditions to break the bound nitrogen bond. Herein, via first-principles ca…